
 CHEMBL3115790

 51 52  0  0  0  0  0  0  0  0999 V2000
    5.5247   -1.4589    4.5011 C   0  0  0  0  0
    5.5799   -0.9455    3.0709 C   0  0  0  0  0
    5.9667    0.5321    3.0221 C   0  0  0  0  0
    6.0124    1.0512    1.5836 C   0  0  0  0  0
    6.4421    2.5184    1.5394 C   0  0  0  0  0
    6.4789    3.0495    0.1032 C   0  0  0  0  0
    6.9808    4.4679    0.0568 C   0  0  0  0  0
    6.2648    5.6609    0.1260 C   0  0  0  0  0
    7.2237    6.7285    0.0947 C   0  0  0  0  0
    8.4886    6.1549   -0.0772 C   0  0  0  0  0
    8.3153    4.7850   -0.0920 N   0  0  0  0  0
    9.3829    3.8156   -0.2426 C   0  0  0  0  0
    9.6533    6.9371   -0.1894 C   0  0  0  0  0
    9.5366    8.3257   -0.0965 C   0  0  0  0  0
    8.2978    8.9131    0.1125 C   0  0  0  0  0
    7.1413    8.1357    0.2157 C   0  0  0  0  0
    8.1798   10.6260    0.2497 Cl  0  0  0  0  0
    4.8022    5.7394    0.2280 C   0  0  0  0  0
    4.1599    4.9291    0.8981 O   0  0  0  0  0
    4.0573    6.7603   -0.6134 C   0  0  0  0  0
    3.6645    6.1508   -1.9561 C   0  0  0  0  0
    2.9204    7.1575   -2.8235 C   0  0  0  0  0
    2.5735    6.5527   -4.1525 C   0  0  0  0  0
    3.2925    6.5166   -5.1368 O   0  0  0  0  0
    1.3561    5.9805   -4.1626 O   0  0  0  0  0
    5.2542   -2.5194    4.5132 H   0  0  0  0  0
    4.7786   -0.9113    5.0856 H   0  0  0  0  0
    6.4956   -1.3503    4.9950 H   0  0  0  0  0
    4.6020   -1.0915    2.5978 H   0  0  0  0  0
    6.3069   -1.5390    2.5041 H   0  0  0  0  0
    6.9473    0.6692    3.4942 H   0  0  0  0  0
    5.2448    1.1210    3.6012 H   0  0  0  0  0
    5.0240    0.9416    1.1212 H   0  0  0  0  0
    6.7144    0.4465    0.9967 H   0  0  0  0  0
    7.4305    2.6203    2.0042 H   0  0  0  0  0
    5.7529    3.1212    2.1434 H   0  0  0  0  0
    5.4767    2.9968   -0.3390 H   0  0  0  0  0
    7.1091    2.4043   -0.5202 H   0  0  0  0  0
   10.3548    4.2903   -0.1011 H   0  0  0  0  0
    9.3171    3.3939   -1.2488 H   0  0  0  0  0
    9.2657    3.0353    0.5125 H   0  0  0  0  0
   10.6308    6.4888   -0.3368 H   0  0  0  0  0
   10.4288    8.9418   -0.1770 H   0  0  0  0  0
    6.1907    8.6233    0.4054 H   0  0  0  0  0
    4.6545    7.6581   -0.7727 H   0  0  0  0  0
    3.1662    7.0707   -0.0549 H   0  0  0  0  0
    3.0405    5.2624   -1.7952 H   0  0  0  0  0
    4.5608    5.7982   -2.4826 H   0  0  0  0  0
    3.5312    8.0488   -3.0088 H   0  0  0  0  0
    2.0031    7.5039   -2.3335 H   0  0  0  0  0
    1.2718    5.6088   -5.0657 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  9 10  2  0  0  0
  9 16  1  0  0  0
 10 13  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 44  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3115790

>  <PubChem CID>
49801419

>  <Formula>
C20H26ClNO3

>  <Molecular Weight>
363.882000

>  <IUPAC Name>
5-(5-chloro-2-hexyl-1-methylindol-3-yl)-5-oxopentanoic acid

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCC1=C(C2=C(N1C)C=CC(=C2)Cl)C(=O)CCCC(=O)O

>  <Isomeric SMILES>
CCCCCCC1=C(C2=C(N1C)C=CC(=C2)Cl)C(=O)CCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C20H26ClNO3/c1-3-4-5-6-8-17-20(18(23)9-7-10-19(24)25)15-13-14(21)11-12-16(15)22(17)2/h11-13H,3-10H2,1-2H3,(H,24,25)

>  <InChI Key>
RUPANNZJCPJLPO-UHFFFAOYSA-N

